Information card for entry 2017685

Structure parameters

• Common name: Safinamide
• Chemical name: (2<i>S</i>)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide
• Formula: C17 H19 F N2 O2
• Calculated formula: C17 H19 F N2 O2
• SMILES: c1(cc(ccc1)F)COc1ccc(cc1)CN[C@H](C(=O)N)C
• Title of publication: Two polymorphs of safinamide, a selective and reversible inhibitor of monoamine oxidase B
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o317 - o320
• a: 5.1127 ± 0.0005 Å
• b: 17.8516 ± 0.0016 Å
• c: 17.8746 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes